CID 816702

116170-84-4

Structural Information

Molecular Formula

C₉H₉NO₂S₂

SMILES

CCOC(=O)C1=CC(=C(S1)SC)C#N

InChI

InChI=1S/C9H9NO2S2/c1-3-12-8(11)7-4-6(5-10)9(13-2)14-7/h4H,3H2,1-2H3

InChIKey

UOHGLSFLWKHJKB-UHFFFAOYSA-N

Compound name

ethyl 4-cyano-5-methylsulfanylthiophene-2-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 48
Patents: 227.00748 Da
Monoisotopic Mass: 2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	228.01476	138.5
[M+Na]+	249.99670	147.9
[M+NH4]+	245.04130	143.5
[M+K]+	265.97064	138.5
[M-H]-	226.00020	132.7
[M+Na-2H]-	247.98215	139.9
[M]+	227.00693	138.1
[M]-	227.00803	138.1

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe